Isopropyl acetoacetate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:542-08-5

MDL number:MFCD00043933

EINECS number:208-798-4

RTECS number:None

BRN number:1757046

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/ cm³, 25/4℃): 0.989

3. Relative density (20℃, 4℃): 0.9939

4. Melting point (ºC): -27.3

5. Boiling point (ºC, normal pressure): 186

6. Refractive index at room temperature (n²⁰): 1.4173

7. Refractive index: 1.418

8. Flash point (ºC): 73

9. Refractive index at room temperature (n²⁵): 1.4153

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturation vapor pressure (kPa, 55.1ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/ Log value of the distribution coefficient (water): Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 36.24

2. Molar volume (cm³/mol): 145.0

3. Isotonic specific volume (90.2K ): 337.8

4. Surface tension (dyne/cm): 29.4

5. Polarizability (10^-24cm³): 14.36

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 138

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Uncertain chemical bond establishment�Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

Resource:allhdi.com